Tools#

app.modules.tools.surge module#

app.modules.tools.surge.generate_structures_SURGE(molecular_formula)[source]#

Generate chemical structures using the surge tool based on the canonical generation path method.

Return type:

Union[list, str]

Args:

molecular_formula (str): Molecular formula provided by the user.

Returns:
list: List of SMILES strings representing generated chemical structures.

If the molecular formula contains more than 10 heavy atoms, a message indicating the limitation is returned instead.

app.modules.tools.surge.get_heavy_atom_count(formula)[source]#

Calculate the heavy atom count from a given molecular formula.

Return type:

int

Args:

formula (str): The molecular formula of the molecule.

Returns:

count (int): The number of heavy atoms in the molecule.

app.modules.tools.sugar_removal module#